4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide

C28H35N7O3 — CID 20704997

IUPAC4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide
SMILESCc1ccnc(-c2cc(CCCCNC(=O)CC(C)(C)Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)ccn2)c1
InChIInChI=1S/C28H35N7O3/c1-18-9-12-29-20(14-18)21-15-19(10-13-30-21)8-6-7-11-31-23(36)17-28(2,3)16-22-32-24-25(33-22)34(4)27(38)35(5)26(24)37/h9-10,12-15H,6-8,11,16-17H2,1-5H3,(H,31,36)(H,32,33)
InChIKeyUKCJVMICOSBLPT-UHFFFAOYSA-N
MW517.63 g/mol
LogP2.82
Rot. Bonds10

About 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide

4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide (PubChem CID 20704997) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide
PubChem CID20704997
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide
SMILESCc1ccnc(-c2cc(CCCCNC(=O)CC(C)(C)Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)ccn2)c1
InChIInChI=1S/C28H35N7O3/c1-18-9-12-29-20(14-18)21-15-19(10-13-30-21)8-6-7-11-31-23(36)17-28(2,3)16-22-32-24-25(33-22)34(4)27(38)35(5)26(24)37/h9-10,12-15H,6-8,11,16-17H2,1-5H3,(H,31,36)(H,32,33)
InChIKeyUKCJVMICOSBLPT-UHFFFAOYSA-N
XLogP2.82
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide with MolForge

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Related Compounds

8-(3-hydroxy-2,2-dimethylpropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 20704989
2,3-diamino-N-[7-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]heptyl]propanamide
CID 101361615
N-[3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-2-oxochromene-3-carboxamide
CID 91948144
3-(1,3-benzodioxol-5-yl)-N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]propanamide
CID 91948014
7-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]heptanoic acid
CID 121355475
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970
6-[2,6-bis[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoylamino]-2-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butanoylamino]hexanoic acid
CID 101269299
1,3-dimethyl-8-(pyridin-4-ylmethylamino)-7H-purine-2,6-dione
CID 30049858
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 91949751
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]-4-methylbenzenesulfonamide
CID 91948075
3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 91949737

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide (CID 20704997) is 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide is Cc1ccnc(-c2cc(CCCCNC(=O)CC(C)(C)Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)ccn2)c1.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide?
The InChIKey is UKCJVMICOSBLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-18-9-12-29-20(14-18)21-15-19(10-13-30-21)8-6-7-11-31-23(36)17-28(2,3)16-22-32-24-25(33-22)34(4)27(38)35(5)26(24)37/h9-10,12-15H,6-8,11,16-17H2,1-5H3,(H,31,36)(H,32,33).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide?
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide has a molecular weight of 517.63 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-3,3-dimethyl-N-[4-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]butyl]butanamide is sourced from PubChem (CID 20704997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).